Describe the bug
while performing 1D scans on a list of species from the RMGDB, I encountered an error:
Traceback (most recent call last):
File f"{arc_path}/ARC.py", line 69, in <module>
main()
File f"{arc_path}/ARC.py", line 65, in main
arc_object.execute()
File f"{arc_path}/arc/main.py", line 583, in execute
fine_only=self.fine_only,
File f"{arc_path}/arc/scheduler.py", line 484, in __init__
self.schedule_jobs()
File f"{arc_path}/arc/scheduler.py", line 500, in schedule_jobs
self.run_conformer_jobs()
File f"{arc_path}/arc/scheduler.py", line 1030, in run_conformer_jobs
self.process_conformers(label)
File f"{arc_path}/arc/scheduler.py", line 1736, in process_conformers
is_ts=False,
File f"{arc_path}/arc/plotter.py", line 935, in save_conformers_file
b_mol = molecules_from_xyz(xyz, multiplicity=multiplicity, charge=charge)[1]
File f"{arc_path}/arc/species/converter.py", line 1417, in molecules_from_xyz
set_multiplicity(mol_s1_updated, mol_bo.multiplicity, charge, radical_map=mol_bo)
File f"{arc_path}//arc/species/converter.py", line 1451, in set_multiplicity
set_radicals_by_map(mol, radical_map)
File f"{arc_path}/arc/species/converter.py", line 1566, in set_radicals_by_map
'{0} is not {1}.'.format(atom.element.symbol, radical_map.atoms[i].symbol))
arc.exceptions.ConverterError: Atom order in mol and radical_map in set_radicals_by_map() do not match. O is not C.
Describe the bug while performing 1D scans on a list of species from the RMGDB, I encountered an error:
How to reproduce